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| CAS No.: | 61371-55-9 |
|---|---|
| Name: | Griffonilide |
| Molecular Structure: | |
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| Formula: | C8H8O4 |
| Molecular Weight: | 168.149 |
| Synonyms: | 2(6H)-Benzofuranone,7,7α-dihydro-6,7-dihydroxy-, [6R-(6α,7bβ,7αβ)]-;2(6H)-Benzofuranone,7,7α-dihydro-6,7-dihydroxy-, (6R,7S,7αS)-;NSC 290808; |
| Density: | 1.52 g/cm3 |
| Boiling Point: | 491.2 °C at 760 mmHg |
| Flash Point: | 212.4 °C |
| Safety: | 24/25 |
| PSA: | 66.76000 |
| LogP: | -0.87020 |
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Specification
The Griffonilide, with the CAS registry number 61371-55-9, is also known as (6R, 7S, 7αS)-6, 7-Dihydroxy-7, 7α-dihydro-1-benzofuran-2(6H)-one. This chemical's molecular formula is C8H8O4 and molecular weight is 168.1467. What's more, its IUPAC name is (6R, 7S, 7αS)-6, 7-Dihydroxy-7,7α-dihydro-6H-1-benzofuran-2-one. Besides, it is isolated from the roots of Semiaquilegia adoxoides.
Physical properties about Griffonilide are: (1)ACD/LogP: -1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.82; (4)ACD/LogD (pH 7.4): -1.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.43; (8)ACD/KOC (pH 7.4): 2.43; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 39.45 cm3; (15)Molar Volume: 110.4 cm3; (16)Polarizability: 15.63×10-24 cm3; (17)Surface Tension: 67 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 212.4 °C; (20)Enthalpy of Vaporization: 87.31 kJ/mol; (21)Boiling Point: 491.2 °C at 760 mmHg; (22)Vapour Pressure: 1.04E-11 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C/2O[C@H]1C(\C=C/[C@@H](O)[C@@H]1O)=C\2
(2) InChI: InChI=1/C8H8O4/c9-5-2-1-4-3-6(10)12-8(4)7(5)11/h1-3,5,7-9,11H/t5-,7+,8+/m1/s1
(3) InChIKey: VXWUBYBAUIHOHG-DTLFHODZBL